[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium

C23H26ClN2OS+ — CID 8769527

IUPAC[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCCc1ccc([C@@H]([NH2+]CC(=O)Nc2c(C)cc(C)cc2Cl)c2cccs2)cc1
InChIInChI=1S/C23H25ClN2OS/c1-4-17-7-9-18(10-8-17)23(20-6-5-11-28-20)25-14-21(27)26-22-16(3)12-15(2)13-19(22)24/h5-13,23,25H,4,14H2,1-3H3,(H,26,27)/p+1/t23-/m1/s1
InChIKeySAZVDDQKWSLGLB-HSZRJFAPSA-O
MW413.99 g/mol
LogP4.87
Rot. Bonds7

About [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium (PubChem CID 8769527) has the molecular formula C23H26ClN2OS+ and a molecular weight of 413.99 g/mol. Its IUPAC name is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium.

Molecular Properties

Compound Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
PubChem CID8769527
Molecular FormulaC23H26ClN2OS+
Molecular Weight413.99 g/mol
Exact Mass413.14
IUPAC Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCCc1ccc([C@@H]([NH2+]CC(=O)Nc2c(C)cc(C)cc2Cl)c2cccs2)cc1
InChIInChI=1S/C23H25ClN2OS/c1-4-17-7-9-18(10-8-17)23(20-6-5-11-28-20)25-14-21(27)26-22-16(3)12-15(2)13-19(22)24/h5-13,23,25H,4,14H2,1-3H3,(H,26,27)/p+1/t23-/m1/s1
InChIKeySAZVDDQKWSLGLB-HSZRJFAPSA-O
XLogP4.87
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.99
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8768993
[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium
CID 8769170
[2-(3-chloroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9051679
[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(4-nitroanilino)-2-oxoethyl]azanium
CID 8769107
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8863996
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8864004
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769614
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769616
[2-(3-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862498
[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium
CID 8769341
[2-(3-fluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052012
[(S)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]azanium
CID 8996595

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium?
The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium (CID 8769527) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium.
What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium?
The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium is CCc1ccc([C@@H]([NH2+]CC(=O)Nc2c(C)cc(C)cc2Cl)c2cccs2)cc1.
What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium?
The InChIKey is SAZVDDQKWSLGLB-HSZRJFAPSA-O. The full InChI is InChI=1S/C23H25ClN2OS/c1-4-17-7-9-18(10-8-17)23(20-6-5-11-28-20)25-14-21(27)26-22-16(3)12-15(2)13-19(22)24/h5-13,23,25H,4,14H2,1-3H3,(H,26,27)/p+1/t23-/m1/s1.
What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium?
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium has a molecular weight of 413.99 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium is sourced from PubChem (CID 8769527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).